Structural and Biological Properties of 4-Dimethylamino Benzoic Acid: An Insight from the DFT Perspective

Abstract

The structural investigation of 4-Dimethylamino benzoic acid using FT-IR, FT-Raman, UV, and NMR spectroscopic techniques was done systematically. The vibrational assignments, IR, and Raman scattering activity were computed by the density functional theory (DFT) using the 6-311++G(d,p) basis set and the B3LYP method. Experimental and theoretical parameters were compared. According to orbital natural bond calculations, the compound's stability is due to hyper-conjugative interactions and a hydrogen-bonding network. Molecular Electrostatic Potential (MEP) is also performed. HOMO and LUMO energies have been identified. The compound was docked with Adenovirus protein ID 3N0I, and the binding energy was found to be -4.4 kcal/mol.